---------------------------------------------
USPP 7.3.6 PSEUDOPOTENTIAL GENERATION PACKAGE
---------------------------------------------
This file contains concise directions for compiling and running
the program in order to generate the library of pseudopotentials:
---------------------------------------------------------------------
1. Change your working directory to Source/
2. Check the Makefile to see if you should specify any f77 compiler
options for your environment, etc.
3. Run
make
make install
make clean
This should have the effect of putting an executable 'runatom.x'
into the Bin/ directory.
4. Now look through the Work/ directory to find the atom you are
interested in. See Work/README for an explanation of the
subdirectory structure. When you have moved down the tree to
the case of interest, run
make
make install
make clean
This should have the effect of putting a pseudopotential datafile
for the case of interest into the Pot/ directory.
Optionally, to inspect the results of the pseudopotential generation,
do the following before the 'make install' step:
A. View the *ps*out file.
B. If there is one or more *test*adat files, type 'make test'
and view the resulting *test*out files.
Note:
First-time users who wish to check whether the code compiles and
executes correctly may wish to go first to the subdirectory
Work/000-Ex/000-Ex-ca-sp-test/, run 'make' and 'make test', and
compare the resulting '*.out' outputs with those that have been
stored in Work/Sample_output/ for this purpose.
---------------------------------------------------------------------
Users who wish to experiment with generating their own
pseudopotentials should start by consulting the file Doc/TUTORIAL.
This is the closest thing there is to a "User Manual," but it is
not as complete as I would like. So beware that this process may
not be entirely painless.
David Vanderbilt
July 2002
------------------------------------------------------------------------
Prof. David Vanderbilt Phone: (732) 445-2514
Department of Physics and Astronomy Fax: (732) 445-4400
Rutgers University Email: dhv@physics.rutgers.edu
136 Frelinghuysen Road http://www.physics.rutgers.edu/~dhv
Piscataway, NJ 08854-8019 USA
------------------------------------------------------------------------